N2-(1-benzylpyrrolidin-3-yl)-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 680539
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(nccc1NC)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5/c1-17-15-7-9-18-16(20-15)19-14-8-10-21(12-14)11-13-5-3-2-4-6-13/h2-7,9,14H,8,10-12H2,1H3,(H2,17,18,19,20)
• InChIKey: UPYMEHSEZKWHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(1-benzylpyrrolidin-3-yl)-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(1-benzylpyrrolidin-3-yl)-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-(1-benzylpyrrolidin-3-yl)-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5080007
• LogD (pH = 7.4): 0.78579
• Log P: 1.9598547
• Molar Refractivity: 88.5677 cm^3
• Polarizability: 32.257004 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -3.07
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5